tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate

C26H35N3O5 — CID 134530900

IUPACtert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(=O)Nc1cc2c(cn1)OCc1cc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C26H35N3O5/c1-16(2)12-26(7,29-24(31)34-25(4,5)6)15-33-19-8-9-20-18(10-19)14-32-22-13-27-23(11-21(20)22)28-17(3)30/h8-11,13,16H,12,14-15H2,1-7H3,(H,29,31)(H,27,28,30)
InChIKeyZUYKEIOHTMOSML-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.31
Rot. Bonds7

About tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 134530900) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID134530900
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(=O)Nc1cc2c(cn1)OCc1cc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)ccc1-2
InChIInChI=1S/C26H35N3O5/c1-16(2)12-26(7,29-24(31)34-25(4,5)6)15-33-19-8-9-20-18(10-19)14-32-22-13-27-23(11-21(20)22)28-17(3)30/h8-11,13,16H,12,14-15H2,1-7H3,(H,29,31)(H,27,28,30)
InChIKeyZUYKEIOHTMOSML-UHFFFAOYSA-N
XLogP5.31
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate (CID 134530900) is tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate is CC(=O)Nc1cc2c(cn1)OCc1cc(OCC(C)(CC(C)C)NC(=O)OC(C)(C)C)ccc1-2.
What is the InChIKey of tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is ZUYKEIOHTMOSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-16(2)12-26(7,29-24(31)34-25(4,5)6)15-33-19-8-9-20-18(10-19)14-32-22-13-27-23(11-21(20)22)28-17(3)30/h8-11,13,16H,12,14-15H2,1-7H3,(H,29,31)(H,27,28,30).
What are the key properties of tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-acetamido-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 134530900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).